ChemSpider 2D Image | 7-Chloro-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C21H18ClNO6

7-Chloro-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID4078018

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 7-chloro-1,2-dihydro-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methyl- [ACD/Index Name]
7-Chlor-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
7-Chloro-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
7-Chloro-2-(2-hydroxyéthyl)-1-(4-hydroxy-3-méthoxyphényl)-6-méthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
7-Chloro-2-(2-hydroxy-ethyl)-1-(4-hydroxy-3-methoxy-phenyl)-6-methyl-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
7-chloro-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
7-chloro-2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-6-methylchromeno[2,3-c]3-pyrroline-3,9-dione
880391-57-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 691.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 372.0±31.5 °C
    Index of Refraction: 1.698
    Molar Refractivity: 104.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.01
    ACD/KOC (pH 5.5): 307.76
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.89
    ACD/KOC (pH 7.4): 306.05
    Polar Surface Area: 96 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 77.1±5.0 dyne/cm
    Molar Volume: 269.5±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
    Subcooled liquid VP: 1.07E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.78
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27357 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.718E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -21.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.1590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1799  (months      )
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5115
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.43E-011 Pa (1.07E-013 mm Hg)
  Log Koa (Koawin est  ): 23.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+005 
       Octanol/air (Koa) model:  9.62E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9290 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.577895 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.887 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.35
      Log Koc:  1.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.536 (BCF = 3.433)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.784E+019  hours   (2.826E+018 days)
    Half-Life from Model Lake :   7.4E+020  hours   (3.083E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53e-009       0.91         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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